Abstract

We report a comprehensive first-principles study of the thermodynamics of the hydrogen release reaction from mixtures involving the composition ratios (, ), (, ), and (, ), with special emphasis on the effect of the different intermediate steps. For all three mixing ratios of we find that the hydrogen release is initiated by the same reaction with an enthalpy of of in excellent agreement with recent experimental results. Additionally, we also investigated the substitution of LiH by as reaction partner of in the fully hydrogenated state.